tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate

C11H19NO4 — CID 124652560

IUPACtert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@H](C=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-9(15-4)5-8(12)7-13/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyXAIXKICCDVTSDD-BDAKNGLRSA-N
MW229.28 g/mol
LogP1.21
Rot. Bonds2

About tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate (PubChem CID 124652560) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
PubChem CID124652560
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@H]1C[C@H](C=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-9(15-4)5-8(12)7-13/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyXAIXKICCDVTSDD-BDAKNGLRSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-2-[(E)-hydroxyiminomethyl]-4-methoxypyrrolidine-1-carboxylate
CID 58984915
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
(2R,4R)-2-formyl-4-methoxypyrrolidine-1-carboxylic acid
CID 134282102
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
tert-butyl (2S,4R)-2-(dihydroxymethyl)-4-methoxypyrrolidine-1-carboxylate
CID 174342667

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate (CID 124652560) is tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate is CO[C@H]1C[C@H](C=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is XAIXKICCDVTSDD-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-9(15-4)5-8(12)7-13/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 124652560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).